Gaussian 09 GINC-KIMIK2035 CBGUSER 000102651 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.1649999999998 0 1 AuxInfo=1/0/N:15,14,22,20,16,21,23,17,13,19,18,24,11,12,8,7,10,9,1,2,5,6,3,4/E:(13,14)(21,22)(23,24)/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,20.1,21.1,22.1,23.1,24.1/rA:40OO1O1O1O1O1NN2NNNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;;;s7;s13;s14;s8s15;s7;s1s2s13;s9s17;s17;s19;s20;s10s21s22;s8s11s12;s13;s14;s14;s15;s15;s7;s16;s16;s20;s21;s22;s1;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7159.inp" -scrdir="/scratch/" chk=000102651.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 20 20 21 21 22 22 18 36 18 9 9 10 10 13 17 30 16 24 19 23 24 37 38 24 39 40 14 18 25 15 26 27 16 28 29 31 32 19 20 21 22 33 23 34 23 35 1.3581 0.9809 1.225 1.2533 1.2533 1.2547 1.2548 1.4468 1.3841 1.0113 1.464 1.2965 1.423 1.4201 1.3751 1.0141 1.0142 1.3771 1.0137 1.0144 1.5345 1.5173 1.0976 1.5344 1.0955 1.098 1.5251 1.0967 1.0967 1.0967 1.0968 1.4102 1.4092 1.3948 1.395 1.0852 1.3948 1.0875 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 18 13 13 17 16 3 3 4 5 5 6 24 24 37 24 24 39 7 7 7 14 14 18 13 13 13 15 15 26 14 14 14 16 16 28 8 8 8 15 15 31 7 7 19 1 1 2 9 9 17 17 17 22 19 19 23 20 20 23 10 10 21 8 8 11 1 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 36 17 30 30 24 4 19 19 6 23 23 37 38 38 39 40 40 14 18 25 18 25 25 15 26 27 26 27 27 16 28 29 28 29 29 15 31 32 31 32 32 19 20 20 2 13 13 17 21 21 22 33 33 23 34 34 23 35 35 21 22 22 11 12 12 111.8775 123.6098 116.8189 119.1659 116.7462 122.2771 118.8552 118.8677 122.0354 118.9861 118.9785 121.5343 121.0839 117.3818 122.264 120.9989 116.7371 109.9858 110.3312 109.8903 113.1748 109.9624 103.2999 114.5989 110.7259 108.6894 108.3684 108.2117 105.86 111.152 110.262 110.1194 109.0563 109.4422 106.699 109.0284 110.2023 110.3557 109.2905 109.1549 108.7879 122.1322 119.926 117.9418 122.4291 113.0296 124.4503 120.0965 118.8872 121.0163 121.0441 122.7783 116.1757 120.0021 120.2451 119.7528 119.9877 118.028 121.9842 120.0386 119.9535 120.008 120.3084 127.8719 111.8197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 36 36 17 17 17 30 30 30 13 13 30 30 24 24 24 16 16 3 3 4 4 5 5 6 6 37 37 38 38 39 39 40 40 7 7 7 18 18 18 25 25 25 7 7 14 14 25 25 13 13 13 26 26 26 27 27 27 14 14 14 28 28 28 29 29 29 7 7 20 20 7 7 19 19 9 9 17 17 17 17 33 33 19 19 34 34 20 20 35 35 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 13 13 13 13 13 13 17 17 17 17 16 16 16 24 24 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 2 13 14 18 25 14 18 25 19 20 19 20 15 31 32 11 12 17 21 17 21 21 22 21 22 8 12 8 12 8 11 8 11 15 26 27 15 26 27 15 26 27 1 2 1 2 1 2 16 28 29 16 28 29 16 28 29 8 31 32 8 31 32 8 31 32 9 21 9 21 22 33 22 33 23 34 23 34 23 35 23 35 10 22 10 22 10 21 10 21 -1.3172 -177.9901 78.4942 -155.9612 -42.698 -94.1201 31.4245 144.6877 -179.9957 0.0363 -7.5449 172.4871 179.1162 -60.9322 59.2374 179.9984 0.0114 -179.9353 0.0008 0.0389 179.975 -179.9839 0.0052 -0.015 179.9741 179.9629 -0.0481 0.031 -179.98 0.0915 -179.8964 179.991 0.0031 62.256 -60.686 -176.5643 -61.6512 175.4068 59.5285 -176.5949 60.4631 -55.4152 173.9313 -2.663 -62.3507 121.0549 56.5175 -120.0768 -178.2533 -57.1886 60.2913 -54.0501 67.0146 -175.5054 60.3049 -178.6303 -61.1504 179.803 59.2897 -59.5788 58.0331 -62.4802 178.6513 -58.3466 -178.8599 62.2716 -0.0387 -179.9734 179.9299 -0.0048 179.9678 0.4906 -0.0015 -179.4788 -179.9294 0.0571 0.0061 179.9925 0.0065 -179.8906 179.5168 -0.3803 179.9882 -0.001 0.0017 -179.9875 -179.9944 -0.0053 -0.1015 179.8877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 205 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12538 LenP2D= 38965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.85D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00312 0.00397 0.00535 0.00598 0.00987 0.01270 0.01352 0.01427 0.01852 0.01862 0.01932 0.01945 0.01995 0.02005 0.02022 0.02069 0.02073 0.02119 0.02155 0.02159 0.02195 0.02234 0.02244 0.03060 0.03376 0.03555 0.03924 0.04155 0.04678 0.04807 0.04821 0.05155 0.05260 0.06059 0.06945 0.08292 0.08551 0.09665 0.09839 0.10809 0.12139 0.12362 0.13433 0.14500 0.15991 0.16000 0.16000 0.16000 0.16001 0.16010 0.16067 0.16126 0.17841 0.18836 0.21904 0.21953 0.21994 0.22397 0.22488 0.22936 0.24396 0.24831 0.24876 0.24944 0.25000 0.25000 0.25001 0.25015 0.25028 0.25342 0.25787 0.26350 0.28756 0.29245 0.29858 0.31086 0.33718 0.33925 0.33977 0.34021 0.34054 0.34204 0.34259 0.35089 0.35159 0.35390 0.36294 0.37778 0.38915 0.40547 0.41411 0.41898 0.44651 0.44882 0.45262 0.45286 0.45344 0.45383 0.45856 0.46355 0.47248 0.48724 0.49399 0.51072 0.51410 0.52797 0.68102 0.71648 0.74683 0.79032 0.81465 0.82028 0.92336 RFO step: Lambda=-1.41285794D-06. 1 2 3 0.00210397 0.00000161 0.00000000 0.00000118 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.63216 1.88100 2.35680 2.43430 2.47405 2.44870 2.44268 2.77257 2.58211 1.96074 2.78073 2.48573 2.77136 2.77813 2.63691 1.91714 1.91948 2.65221 1.91740 1.92074 2.95802 2.89111 2.09408 2.91273 2.09363 2.09157 2.91430 2.09003 2.09148 2.11650 2.11509 2.74432 2.72482 2.66377 2.62908 2.06376 2.64616 2.06549 2.68633 2.06597 1.91697 2.17850 2.07125 2.03342 2.07867 2.13659 2.07866 2.06793 2.16559 2.05260 2.06499 2.15370 2.03294 2.09594 2.08229 2.14116 2.05946 1.98319 1.87136 1.92607 1.92371 1.89223 1.86375 1.98763 1.88348 1.87415 1.91555 1.92761 1.87119 1.95978 1.93496 1.93660 1.88743 1.88277 1.85834 1.89561 1.96341 1.95767 1.89100 1.89549 1.85854 2.13783 2.11829 2.02705 2.15604 1.92725 2.19985 2.13086 2.02882 2.12350 2.13178 2.08038 2.07099 2.08545 2.08845 2.10929 2.08801 2.11886 2.07631 2.08601 2.08663 2.11054 2.07471 2.20056 2.00791 -0.01570 3.11538 1.34540 -2.80772 -0.78413 -1.80217 0.32790 2.35148 -3.11059 0.03790 0.03686 -3.09784 -3.09593 -1.00277 1.09208 -3.14035 -0.00024 3.11771 -0.02102 -0.02366 3.12080 3.13787 -0.00415 -0.00406 3.13711 -3.11901 0.02391 -0.01470 3.12822 0.00945 -3.13359 3.12493 -0.01811 1.09113 -1.04014 -3.05217 -1.00964 -3.14092 1.13025 -3.04386 1.10805 -0.90397 2.98086 -0.17158 -1.13552 1.99523 0.91638 -2.23606 -3.07703 -0.96364 1.09758 -0.96354 1.14985 -3.07211 1.09586 -3.07394 -1.01271 -3.12188 1.02363 -0.98845 1.02082 -1.11685 -3.12893 -0.98258 -3.12026 1.15085 0.00905 -3.13556 -3.13910 -0.00053 3.12890 -0.00299 -0.00621 -3.13810 3.14159 0.00012 0.00285 -3.13862 0.01045 -3.13327 -3.14080 -0.00133 -3.14069 0.00133 0.00078 -3.14038 3.13411 -0.00791 -0.00541 3.13576 -0.00004 0.00002 -0.00009 0.00012 -0.00007 0.00006 0.00007 0.00008 -0.00014 0.00002 -0.00001 -0.00016 0.00024 0.00001 -0.00022 -0.00005 0.00004 -0.00008 0.00002 -0.00005 -0.00003 0.00018 -0.00001 -0.00009 -0.00003 -0.00012 0.00000 -0.00008 -0.00003 -0.00003 -0.00007 0.00011 -0.00012 -0.00022 -0.00013 0.00002 -0.00016 0.00001 -0.00017 -0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00004 -0.00021 -0.00008 0.00028 -0.00007 0.00004 0.00003 0.00000 -0.00008 0.00008 -0.00009 0.00002 0.00007 -0.00002 -0.00003 0.00000 0.00004 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00007 -0.00003 -0.00003 -0.00001 -0.00003 0.00002 -0.00008 0.00005 0.00001 0.00002 0.00005 -0.00004 0.00016 -0.00007 -0.00010 -0.00014 0.00015 -0.00001 0.00021 -0.00022 0.00001 0.00008 -0.00012 0.00004 -0.00002 0.00001 0.00001 -0.00007 0.00007 0.00000 -0.00003 -0.00007 0.00009 -0.00001 0.00010 -0.00008 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00005 -0.00005 -0.00005 0.00004 0.00004 0.00004 0.00005 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 -0.00011 0.00001 -0.00027 -0.00002 -0.00003 0.00009 -0.00011 0.00000 -0.00010 -0.00004 0.00032 -0.00006 -0.00016 -0.00006 0.00004 -0.00013 0.00002 -0.00006 0.00001 0.00012 -0.00007 -0.00021 -0.00007 -0.00011 -0.00002 -0.00010 -0.00004 -0.00009 0.00000 -0.00012 -0.00009 -0.00024 -0.00009 0.00001 -0.00007 -0.00003 -0.00014 -0.00003 -0.00015 -0.00003 -0.00013 0.00015 -0.00011 -0.00008 -0.00014 0.00020 -0.00013 0.00010 0.00003 0.00004 -0.00028 0.00029 -0.00025 0.00004 0.00022 -0.00001 -0.00006 -0.00007 -0.00001 0.00019 -0.00005 0.00004 -0.00001 -0.00018 -0.00008 0.00008 0.00015 0.00012 -0.00007 0.00004 -0.00011 0.00001 0.00000 -0.00003 -0.00011 0.00026 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0.00011 -0.00006 0.00003 0.00003 0.00010 0.00027 0.00009 0.00010 0.00010 -0.00009 0.00008 0.00007 -0.00012 0.00008 0.00010 -0.00016 -0.00004 0.00004 0.00001 0.00002 -0.00003 0.00002 0.00033 0.00004 -0.00006 -0.00002 -0.00017 0.00003 -0.00008 -0.00004 0.00006 -0.00016 0.00021 -0.00007 -0.00010 -0.00014 0.00002 -0.00019 0.00004 -0.00013 -0.00001 0.00004 0.00019 -0.00011 -0.00008 0.00005 -0.00052 0.00013 0.00038 -0.00009 0.00003 0.00006 -0.00004 -0.00022 0.00012 -0.00025 0.00006 0.00016 -0.00001 -0.00024 0.00004 0.00003 0.00027 -0.00010 -0.00012 -0.00006 -0.00019 0.00011 -0.00002 0.00030 0.00018 0.00000 -0.00023 0.00017 -0.00020 0.00008 -0.00018 0.00051 -0.00028 -0.00005 0.00021 -0.00020 0.00011 0.00001 -0.00012 -0.00026 0.00031 -0.00005 0.00039 -0.00026 -0.00013 0.00023 -0.00029 0.00007 0.00010 -0.00005 -0.00006 -0.00019 0.00014 0.00005 -0.00002 -0.00009 0.00011 -0.00001 0.00026 -0.00024 -0.00030 0.00023 -0.00101 -0.00115 -0.00138 -0.00024 -0.00038 -0.00061 0.00098 0.00120 0.00022 0.00044 0.00378 0.00392 0.00382 0.00036 -0.00027 -0.00230 -0.00262 -0.00173 -0.00206 -0.00051 -0.00054 -0.00036 -0.00039 0.00286 0.00341 -0.00139 -0.00084 0.00047 -0.00013 -0.00087 -0.00148 0.00113 0.00112 0.00089 0.00142 0.00141 0.00119 0.00137 0.00136 0.00113 0.00048 0.00103 0.00033 0.00088 0.00061 0.00116 0.00077 0.00111 0.00107 0.00069 0.00103 0.00099 0.00112 0.00145 0.00141 0.00186 0.00138 0.00153 0.00163 0.00115 0.00130 0.00155 0.00107 0.00122 -0.00028 0.00006 -0.00050 -0.00015 -0.00016 -0.00052 0.00005 -0.00031 0.00060 0.00024 0.00027 -0.00009 -0.00007 0.00007 0.00029 0.00043 -0.00032 -0.00029 0.00005 0.00008 0.00022 0.00019 0.00008 0.00005 -0.00001 0.00004 -0.00008 0.00011 0.00000 0.00007 0.00007 0.00019 -0.00020 0.00007 -0.00004 -0.00016 0.00040 0.00004 -0.00033 -0.00010 0.00008 -0.00012 0.00004 -0.00009 0.00003 0.00045 -0.00003 -0.00027 -0.00009 -0.00029 0.00001 -0.00017 -0.00007 -0.00003 -0.00016 0.00009 -0.00016 -0.00034 -0.00023 0.00003 -0.00027 0.00001 -0.00028 -0.00004 -0.00011 0.00016 -0.00024 0.00008 -0.00006 -0.00059 0.00000 0.00059 -0.00022 0.00013 0.00009 0.00000 -0.00050 0.00041 -0.00049 0.00010 0.00038 -0.00002 -0.00030 -0.00003 0.00002 0.00046 -0.00015 -0.00007 -0.00007 -0.00037 0.00003 0.00006 0.00045 0.00029 -0.00007 -0.00019 0.00006 -0.00019 0.00009 -0.00021 0.00040 -0.00002 0.00006 0.00019 -0.00040 0.00019 0.00009 -0.00028 -0.00044 0.00047 -0.00003 0.00021 -0.00035 0.00014 0.00028 -0.00056 0.00029 -0.00015 0.00005 0.00010 -0.00028 0.00038 -0.00010 -0.00006 -0.00022 0.00029 -0.00007 0.00029 -0.00022 0.00005 -0.00014 0.00058 0.00038 0.00001 0.00041 0.00020 -0.00016 -0.00042 -0.00012 -0.00025 0.00005 0.00152 0.00170 0.00144 0.00015 -0.00034 -0.00059 -0.00137 -0.00094 -0.00172 -0.00064 -0.00072 0.00010 0.00002 0.00176 0.00220 -0.00098 -0.00053 0.00032 -0.00016 -0.00020 -0.00068 0.00096 0.00102 0.00072 0.00135 0.00141 0.00111 0.00125 0.00131 0.00101 0.00072 0.00052 0.00051 0.00031 0.00098 0.00078 -0.00077 -0.00054 -0.00059 -0.00089 -0.00065 -0.00071 -0.00029 -0.00005 -0.00011 0.00072 0.00033 0.00068 0.00057 0.00018 0.00053 0.00054 0.00015 0.00049 -0.00074 0.00008 -0.00102 -0.00020 -0.00014 -0.00106 0.00013 -0.00078 0.00110 0.00053 0.00033 -0.00025 -0.00020 -0.00004 0.00071 0.00087 -0.00046 -0.00039 0.00012 0.00020 0.00040 0.00032 0.00024 0.00017 2.63215 1.88104 2.35672 2.43441 2.47405 2.44877 2.44275 2.77276 2.58191 1.96081 2.78070 2.48557 2.77176 2.77817 2.63658 1.91704 1.91956 2.65209 1.91744 1.92065 2.95805 2.89156 2.09405 2.91246 2.09355 2.09128 2.91431 2.08985 2.09140 2.11646 2.11493 2.74441 2.72466 2.66344 2.62885 2.06379 2.64589 2.06550 2.68605 2.06592 1.91686 2.17866 2.07102 2.03350 2.07861 2.13600 2.07867 2.06852 2.16537 2.05273 2.06508 2.15370 2.03244 2.09635 2.08180 2.14125 2.05984 1.98317 1.87106 1.92604 1.92373 1.89269 1.86360 1.98755 1.88341 1.87378 1.91558 1.92767 1.87164 1.96007 1.93489 1.93641 1.88749 1.88259 1.85842 1.89540 1.96381 1.95765 1.89106 1.89568 1.85814 2.13802 2.11838 2.02676 2.15559 1.92772 2.19981 2.13107 2.02848 2.12364 2.13206 2.07981 2.07128 2.08530 2.08849 2.10939 2.08774 2.11924 2.07621 2.08595 2.08641 2.11083 2.07464 2.20085 2.00769 -0.01564 3.11524 1.34598 -2.80734 -0.78412 -1.80176 0.32810 2.35132 -3.11101 0.03777 0.03661 -3.09779 -3.09441 -1.00107 1.09352 -3.14019 -0.00059 3.11711 -0.02239 -0.02460 3.11908 3.13723 -0.00486 -0.00396 3.13713 -3.11726 0.02611 -0.01568 3.12769 0.00976 -3.13375 3.12473 -0.01879 1.09208 -1.03913 -3.05145 -1.00830 -3.13951 1.13136 -3.04261 1.10936 -0.90296 2.98158 -0.17106 -1.13502 1.99553 0.91736 -2.23528 -3.07780 -0.96418 1.09699 -0.96443 1.14920 -3.07282 1.09557 -3.07399 -1.01282 -3.12116 1.02396 -0.98778 1.02140 -1.11667 -3.12840 -0.98204 -3.12011 1.15134 0.00831 -3.13548 -3.14012 -0.00073 3.12876 -0.00404 -0.00608 -3.13888 -3.14049 0.00064 0.00318 -3.13887 0.01025 -3.13331 -3.14009 -0.00046 -3.14115 0.00095 0.00091 -3.14018 3.13451 -0.00759 -0.00516 3.13592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000068 0.008328 0.002104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.363207e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 20 20 21 21 22 22 18 36 18 9 9 10 10 13 17 30 16 24 19 23 24 37 38 24 39 40 14 18 25 15 26 27 16 28 29 31 32 19 20 21 22 33 23 34 23 35 1.3929 0.9954 1.2472 1.2882 1.3092 1.2958 1.2926 1.4672 1.3664 1.0376 1.4715 1.3154 1.4665 1.4701 1.3954 1.0145 1.0157 1.4035 1.0146 1.0164 1.5653 1.5299 1.1081 1.5413 1.1079 1.1068 1.5422 1.106 1.1068 1.12 1.1193 1.4522 1.4419 1.4096 1.3912 1.0921 1.4003 1.093 1.4215 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 18 13 13 17 16 3 3 4 5 5 6 24 24 37 24 24 39 7 7 7 14 14 18 13 13 13 15 15 26 14 14 14 16 16 28 8 8 8 15 15 31 7 7 19 1 1 2 9 9 17 17 17 22 19 19 23 20 20 23 10 10 21 8 8 11 1 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 36 17 30 30 24 4 19 19 6 23 23 37 38 38 39 40 40 14 18 25 18 25 25 15 26 27 26 27 27 16 28 29 28 29 29 15 31 32 31 32 32 19 20 20 2 13 13 17 21 21 22 33 33 23 34 34 23 35 35 21 22 22 11 12 12 109.8342 124.8186 118.6741 116.5065 119.0992 122.4179 119.0987 118.4834 124.0792 117.6054 118.3155 123.3977 116.4791 120.0888 119.3064 122.6792 117.9981 113.6286 107.2209 110.3559 110.2205 108.4165 106.7851 113.8826 107.9153 107.3808 109.7529 110.444 107.2114 112.2874 110.8653 110.959 108.1418 107.875 106.4749 108.6107 112.4951 112.1663 108.3462 108.6038 106.4867 122.4887 121.369 116.1412 123.5318 110.4232 126.0419 122.0892 116.243 121.6675 122.1417 119.1969 118.6591 119.4874 119.6591 120.8534 119.6344 121.4017 118.9638 119.5197 119.555 120.9253 118.8724 126.0825 115.045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 36 36 17 17 17 30 30 30 13 13 30 30 24 24 24 16 16 3 3 4 4 5 5 6 6 37 37 38 38 39 39 40 40 7 7 7 18 18 18 25 25 25 7 7 14 14 25 25 13 13 13 26 26 26 27 27 27 14 14 14 28 28 28 29 29 29 7 7 20 20 7 7 19 19 9 9 17 17 17 17 33 33 19 19 34 34 20 20 35 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 18 18 13 13 13 13 13 13 17 17 17 17 16 16 16 24 24 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 2 13 14 18 25 14 18 25 19 20 19 20 15 31 32 11 12 17 21 17 21 21 22 21 22 8 12 8 12 8 11 8 11 15 26 27 15 26 27 15 26 27 1 2 1 2 1 2 16 28 29 16 28 29 16 28 29 8 31 32 8 31 32 8 31 32 9 21 9 21 22 33 22 33 23 34 23 34 23 35 23 35 10 22 10 22 10 21 10 -0.8993 178.498 77.0859 -160.8703 -44.9275 -103.2566 18.7872 134.73 -178.2236 2.1713 2.1121 -177.4929 -177.3836 -57.4545 62.5713 -179.9286 -0.0139 178.6313 -1.2044 -1.3557 178.8085 179.7867 -0.2375 -0.2327 179.7431 -178.7063 1.3698 -0.8422 179.234 0.5412 -179.5413 179.0451 -1.0374 62.5171 -59.5959 -174.8762 -57.8483 -179.9613 64.7584 -174.4002 63.4868 -51.7935 170.7906 -9.8306 -65.0606 114.3181 52.5045 -128.1168 -176.3009 -55.2127 62.8869 -55.2067 65.8816 -176.0188 62.788 -176.1237 -58.0241 -178.8707 58.6494 -56.6342 58.4889 -63.9909 -179.2745 -56.2976 -178.7775 65.9389 0.5185 -179.6546 -179.8572 -0.0302 179.2729 -0.1712 -0.356 -179.8001 -180.0001 0.0067 0.1634 -179.8298 0.5986 -179.5232 -179.9544 -0.0763 -179.9481 0.0765 0.045 -179.9305 179.5714 -0.4532 -0.3098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1649999999998 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5.618874 3.685461 2.276326 0.000000 9.352140 9.068616 6.259798 7.174256 0.000000 9.843741 9.008591 4.778966 6.307897 2.286267 0.000000 3.644629 2.734147 4.251624 2.628009 6.394994 6.419570 0.000000 5.701750 5.627040 7.862580 6.368125 9.836614 10.016162 5.394820 0.000000 6.412453 4.735623 1.288175 1.309213 6.064315 5.029303 2.966633 6.930753 0.000000 8.943328 8.361265 5.006777 6.100886 1.295797 1.292610 5.697756 9.339717 4.920757 0.000000 7.877419 7.699345 9.469005 8.174079 11.649124 11.696216 7.610707 2.334514 8.723952 11.138899 0.000000 7.466969 7.838911 9.710248 8.492110 10.558840 11.037390 7.280347 2.423761 8.839830 10.292066 2.361149 0.000000 2.401653 2.478172 5.717001 3.964654 7.118830 7.521594 1.467182 5.051249 4.430908 6.637370 7.371193 6.814304 0.000000 2.963547 3.501565 6.481424 4.847082 7.394262 7.972187 2.538468 3.833655 5.245713 7.031300 6.161826 5.337324 1.565315 0.000000 3.610911 3.590135 6.454698 4.726780 8.270758 8.555038 3.123880 2.447871 5.306354 7.765303 4.772288 4.375086 2.603766 1.541349 0.000000 4.800197 5.085962 7.536406 6.030620 8.802860 9.230329 4.516595 1.471500 6.482774 8.418241 3.688432 2.861618 3.972219 2.560678 1.542180 0.000000 4.838465 4.065712 3.708766 2.863636 5.059539 5.078004 1.366395 6.089594 2.553924 4.331436 8.233428 7.729538 2.511772 3.295466 3.994020 5.154908 0.000000 1.392877 1.247164 6.309248 4.226501 8.530529 8.773101 2.412951 5.318104 5.048783 7.974941 7.540830 7.313287 1.529908 2.538951 3.046661 4.494006 3.712537 0.000000 6.090974 4.897721 2.376466 2.386651 4.794573 4.183569 2.471375 6.817093 1.466540 3.771670 8.770073 8.490686 3.847868 4.594428 4.999372 6.097536 1.452229 4.844411 0.000000 5.225985 5.048560 4.831782 4.297207 4.163953 4.804558 2.448946 6.556321 3.827958 3.771687 8.724331 7.830651 2.955190 3.440901 4.489900 5.404447 1.441913 4.390541 2.456266 0.000000 7.315831 6.276527 2.719956 3.633014 3.636233 2.774370 3.754437 7.797976 2.442524 2.480062 9.656610 9.225950 5.010747 5.627828 6.119044 7.042900 2.499071 6.140277 1.409609 2.829130 0.000000 6.595459 6.377328 5.005333 5.084480 2.773167 3.659425 3.724087 7.563094 4.289558 2.498743 9.609169 8.618296 4.346418 4.720263 5.698740 6.443770 2.479755 5.771316 2.824715 1.391247 2.455114 0.000000 7.523190 6.897827 4.120196 4.809524 2.367659 2.373778 4.227680 8.125975 3.737714 1.470123 10.039631 9.279011 5.201243 5.671716 6.408107 7.187670 2.861335 6.518751 2.427139 2.431497 1.400289 1.421544 0.000000 6.880965 6.932990 8.897784 7.558021 10.566751 10.802672 6.628077 1.315394 8.042303 10.138698 1.395393 1.403490 6.273859 4.949085 3.686577 2.403795 7.216582 6.593123 7.896914 7.569352 8.767903 8.468057 9.022802 0.000000 2.569096 3.184170 6.230508 4.678064 6.807894 7.462273 2.124075 5.955875 4.971209 6.475825 8.290070 7.510633 1.108139 2.184989 3.534111 4.743196 2.760304 2.132550 4.168539 2.754415 5.153199 4.077680 5.109318 7.119116 0.000000 3.948554 4.419152 6.369982 5.075996 6.512895 7.242427 2.775740 4.132467 5.201880 6.245702 6.378816 5.285822 2.178208 1.107903 2.181162 2.771048 3.052778 3.482511 4.317490 2.844344 5.129142 3.959624 4.975922 5.100171 2.513489 0.000000 2.650415 3.907402 7.540524 5.843073 8.066637 8.849229 3.452688 4.169698 6.287498 7.832399 6.431490 5.411070 2.170324 1.106809 2.189190 2.841235 4.230996 2.786168 5.598994 4.173827 6.594401 5.423620 6.514271 5.174425 2.427348 1.782738 0.000000 4.252691 3.615251 5.506857 3.882063 7.885400 7.904028 2.791745 2.658717 4.432331 7.241484 4.820324 4.733667 2.833482 2.193931 1.105994 2.159563 3.542787 3.358242 4.288829 4.285037 5.422347 5.408722 5.891058 3.898729 3.860138 2.570869 3.110210 0.000000 3.165572 3.105343 6.898243 4.936853 9.215360 9.421426 3.542274 2.636984 5.742357 8.664094 4.813940 4.765818 2.894536 2.195696 1.106761 2.156624 4.648854 2.741179 5.633167 5.287113 6.866438 6.572133 7.261934 3.904108 3.855804 3.106351 2.531546 1.772688 0.000000 3.886064 2.323867 3.817763 1.820831 7.072449 6.792370 1.037577 5.449705 2.559676 6.237061 7.550476 7.544461 2.165660 3.194482 3.362590 4.821325 2.051603 2.508379 2.626584 3.364314 4.028569 4.529027 4.786253 6.720107 2.960436 3.598032 4.109892 2.833949 3.561096 0.000000 5.460653 5.726883 7.370454 6.153439 8.029286 8.547148 4.606203 2.163525 6.380167 7.718594 4.073494 2.837306 4.223615 2.780886 2.172568 1.120001 4.948560 5.066006 5.827737 5.000685 6.586860 5.862327 6.595492 2.749974 4.880784 2.525722 3.181645 2.503666 3.077550 5.046068 0.000000 4.646263 5.418539 8.476949 6.881519 9.338262 9.974322 5.097301 2.158903 7.364263 9.070083 4.089471 2.900444 4.255918 2.768480 2.175405 1.119259 5.794252 4.671527 6.885852 5.877766 7.826794 6.947404 7.847388 2.777856 4.862491 3.056806 2.590347 3.081122 2.517257 5.493719 1.794061 0.000000 4.652868 4.960898 5.820998 4.993652 4.801462 5.761740 2.694383 6.371376 4.732189 4.638559 8.604646 7.522231 2.608916 2.928601 4.234505 5.076792 2.192740 4.076263 3.453934 1.092096 3.921067 2.141406 3.415656 7.364038 2.150179 2.325553 3.428151 4.306400 5.003041 3.721390 4.723093 5.354755 0.000000 8.241591 7.002933 2.348527 3.929185 3.991381 2.459274 4.637141 8.481884 2.624531 2.706756 10.203165 9.927498 5.975922 6.603493 6.955759 7.857362 3.483888 7.006957 2.169442 3.922136 1.093010 3.449583 2.173781 9.417167 6.178014 6.133493 7.604486 6.158674 7.669679 4.733108 7.399065 8.708333 5.014069 0.000000 7.118194 7.191408 6.062690 6.164512 2.426011 3.979314 4.617725 8.124551 5.381640 2.695460 10.149131 8.934121 5.001502 5.226781 6.322536 6.916743 3.475892 6.459384 3.917577 2.171583 3.433355 1.093262 2.172831 8.944770 4.569031 4.366703 5.772145 6.164130 7.230767 5.497920 6.253681 7.300613 2.484769 4.337585 0.000000 0.995384 2.421796 8.185923 6.028837 10.264492 10.660202 4.371154 6.124614 6.951487 9.807724 8.171861 7.968246 3.277832 3.844826 4.241510 5.402581 5.632264 1.967673 6.794459 6.136357 8.072123 7.508538 8.373892 7.291611 3.502531 4.878087 3.525847 4.847995 3.574839 4.422246 6.179270 5.224335 5.615322 8.947617 8.066280 0.000000 8.817023 8.708258 10.326684 9.124383 12.317385 12.393641 8.568288 3.270746 9.626579 11.848958 1.014506 2.583213 8.319819 7.055766 5.717733 4.528326 9.136366 8.524872 9.650417 9.565259 10.472397 10.389156 10.812314 2.129510 9.209706 7.205481 7.279370 5.782237 5.792161 8.533849 4.796101 4.829905 9.435239 10.996481 10.880447 9.111699 0.000000 7.749557 7.322633 9.088696 7.738649 11.824352 11.705722 7.439574 2.495311 8.383265 11.214816 1.015743 3.274255 7.296489 6.248840 4.759670 3.962758 8.137824 7.325329 8.591847 8.787138 9.551286 9.720335 10.068347 2.059799 8.285931 6.576492 6.599534 4.678152 4.655770 7.243570 4.479953 4.482709 8.739292 10.043628 10.352374 7.962768 1.759034 0.000000 7.047137 7.620656 9.562419 8.357685 9.911079 10.565113 6.884620 2.680790 8.634563 9.736362 3.289736 1.014644 6.327864 4.791916 4.087997 2.554219 7.268917 6.956005 8.130059 7.212333 8.817269 7.975212 8.741236 2.096036 6.913033 4.630272 4.785412 4.568037 4.613621 7.278140 2.327227 2.415073 6.819254 9.588094 8.205253 7.634735 3.594773 4.125712 0.000000 8.448662 8.833337 10.553244 9.414959 11.285974 11.772167 8.275294 3.334239 9.735302 11.053061 2.575696 1.016409 7.827200 6.342468 5.387896 3.877937 8.683268 8.322780 9.397775 8.752803 10.076363 9.474695 10.106908 2.131509 8.509525 6.250803 6.387276 5.710512 5.751367 8.530071 3.793230 3.864066 8.452678 10.742386 9.749385 8.927191 2.381237 3.584752 1.740935 0.000000 0.2603466 0.1061384 0.0944303 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 254 254 254 254 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12443 LenP2D= 38520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.11D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 254 254 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1244.32851584703 -1244.35121268397 -0.022696836932 -1227.39111989676 16.960092787209 -1243.96663286881 -16.575512972055 -1239.98450780550 3.982125063309 -1244.94524134988 -4.960733544380 -1244.55329953587 0.391941814009 -1245.00398901082 -0.450689474942 -1245.03618916316 -0.032200152340 -1245.04494381014 -0.008754646986 -1245.05145553290 -0.006511722760 -1245.05239419797 -0.000938665065 -1245.05245226459 -0.000058066621 -1245.05246599005 -0.000013725461 -1245.05247618004 -0.000010189993 -1245.05248722122 -0.000011041177 -1245.05249222272 -0.000005001506 -1245.05255622128 -0.000063998558 -1245.05255668680 -0.000000465518 -1245.05255663521 0.000000051592 -1245.05255677022 -0.000000135014 -1245.05255688767 -0.000000117444 -1245.05255689705 -0.000000009384 -1245.05255689732 -0.000000000267 -1245.05255689742 -0.000000000101 -1245.05255689743 -0.000000000014 -1245.05255689747 -0.000000000037 -1245.05255690 27 1.241284058529e+03 -7.000302357632e+03 2.470663241909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.76387682e+00 -3.29895692e-01 2.50452029e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008549758 -0.009350791 0.027548657 -0.002508006 0.018092993 -0.035505347 -0.032888769 -0.012804659 -0.036141053 0.048217733 0.035092031 -0.015267905 -0.003638151 -0.015519030 0.051824601 -0.026709177 -0.007064217 -0.045503341 -0.011327840 -0.005871366 0.013843745 -0.008808523 0.012762266 -0.005185059 -0.018060601 -0.014746176 0.007690872 0.001140421 0.001594151 -0.003816584 0.016936010 -0.007295163 -0.020166609 0.000449322 -0.013594389 0.024355752 -0.000987482 -0.006702676 0.011163030 0.016030939 -0.001300310 0.007847739 -0.006543378 0.003447323 0.002523261 0.003408962 0.004600782 -0.013248096 0.039007352 0.025564020 0.005230120 -0.008978963 -0.012912537 0.000338545 -0.009782614 -0.010365925 0.008167037 -0.015541516 -0.012437163 0.016054918 -0.007923131 -0.003867537 -0.007049145 0.017230459 0.009143110 0.016485465 0.014217330 0.011906797 -0.009824193 0.004619989 -0.000093366 -0.009246060 -0.003938246 -0.001942777 0.007502748 -0.007673328 -0.003756921 0.001429285 0.002744476 0.002716771 0.006105626 -0.001454976 -0.002618757 -0.005618498 0.005551765 0.003490713 -0.002380064 -0.004133092 0.007436204 -0.014917668 -0.009132412 -0.008048913 0.006934216 0.003557617 0.002807913 0.013275123 0.005152210 0.003054297 0.000296878 -0.001637783 -0.000072468 -0.003676768 -0.005139408 -0.004035564 0.001614234 0.004279688 0.009344616 -0.004208211 0.000923266 -0.000860357 -0.000590442 -0.004355713 0.003754364 0.001614901 -0.001596190 0.002188403 -0.000988546 0.000742004 -0.001735693 0.001486838 0.051824601 0.014174519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1245.08105166133 -1245.08125293506 -0.000201273737 -1245.08125134537 0.000001589697 -1245.08125246755 -0.000001122180 -1245.08125171038 0.000000757170 -1245.08134297261 -0.000091262239 -1245.08134266475 0.000000307866 -1245.08134314715 -0.000000482399 -1245.08134317408 -0.000000026932 -1245.08134358346 -0.000000409384 -1245.08134362279 -0.000000039330 -1245.08134362371 -0.000000000916 -1245.08134362416 -0.000000000454 -1245.08134362428 -0.000000000119 -1245.08134362428 0.000000000004 -1245.08134362 15 1.239655297230e+03 -6.934166147413e+03 2.438756176240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842685 -18.807670 -18.806196 -18.799870 -18.798253 -18.798214 -14.219657 -14.210772 -14.060988 -14.019534 -14.007006 -13.953237 -10.069871 -10.013865 -10.000816 -9.994610 -9.994519 -9.982958 -9.958584 -9.957581 -9.951362 -9.928267 -9.925708 -9.899418 -1.115306 -1.107244 -1.050823 -0.972525 -0.959929 -0.951795 -0.912038 -0.893377 -0.835577 -0.799690 -0.790571 -0.778049 -0.756937 -0.735149 -0.695459 -0.669593 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22.617182 22.629158 22.669566 22.676277 22.734147 31.330159 31.355890 31.421011 31.486366 31.520791 31.566466 41.438492 41.447228 41.451527 41.505610 41.543876 41.567919 29.115869 29.116743 29.116662 29.116739 29.116637 29.117130 22.046946 22.046836 22.044115 22.047388 22.046823 22.047282 15.956106 15.956315 15.961446 15.953765 15.957642 15.953807 15.952744 15.953920 15.954047 15.957141 15.959060 15.956725 2.478842 2.488356 2.510100 2.828712 2.775168 2.812683 1.912742 1.860589 1.655778 1.987960 1.875803 1.847463 1.738474 1.732467 1.611947 2.054002 1.873934 1.717659 1.610569 1.698489 1.809112 1.773479 1.519905 1.707125 2.085692 1.483303 1.372369 1.879038 1.670006 1.834668 1.781076 1.713800 1.827093 1.859158 2.486537 1.853041 1.557673 1.233257 1.562560 1.807112 1.592235 1.651776 1.510230 1.487943 1.210890 2.033057 1.488348 1.262972 1.471342 1.309363 1.462935 2.340406 1.168833 1.454554 2.350637 2.396524 2.403335 2.393167 2.394600 2.594174 2.583417 1.718090 1.702296 1.816979 1.689918 2.464085 2.429844 2.320311 1.725845 2.051882 1.625687 1.972105 1.287890 2.459174 1.539491 1.990727 1.962321 2.275849 2.377240 1.171319 1.378165 1.596381 2.660621 1.748355 1.340131 1.634096 1.277546 1.522549 2.156863 1.896847 1.756258 2.080066 1.672516 2.039775 1.811418 1.916928 1.564373 2.245089 1.924344 2.424750 1.738754 1.856788 1.786320 1.678839 1.848599 1.990434 1.748728 1.990810 1.802810 1.049946 1.324321 1.511902 1.512902 1.387410 1.862628 1.574833 1.711087 1.620231 1.702737 1.527761 1.822889 1.971825 1.664808 2.363323 2.163914 1.867951 1.817030 2.028155 2.342464 2.136060 1.841242 1.731786 2.236969 2.006459 2.404248 2.624924 2.141971 2.145470 2.444165 3.004099 2.134275 2.002584 2.306606 2.042375 2.526908 2.074192 2.412062 2.383480 2.465515 2.318115 2.562964 2.223709 2.269580 2.815845 2.703804 2.609053 2.588086 2.254998 2.169645 2.392479 2.370878 2.458320 2.498391 2.408647 2.479264 2.430294 2.353667 2.426131 2.377762 2.512022 2.340967 2.698362 2.404825 2.539145 2.569145 2.391595 2.517893 2.523740 2.708997 2.556825 2.804094 2.901673 2.888717 2.498420 2.772927 3.044445 2.777441 2.725568 2.828648 2.893715 3.037548 2.811137 2.814652 2.901606 2.883366 2.653804 3.030565 2.957042 2.964580 2.939307 2.714166 2.654499 2.726408 2.826894 2.757630 2.732483 2.908485 3.168492 2.800463 3.072083 2.972827 3.798694 3.609848 3.752746 3.223626 3.422201 3.476011 4.471906 4.550531 4.619878 4.882633 5.103867 5.352178 5.364380 57.412970 57.403503 57.400737 57.410990 57.409987 57.405669 57.399317 57.394001 57.396258 57.379980 57.400631 57.384242 80.066371 80.066690 80.072486 80.073260 80.070512 80.071209 105.852404 105.851257 105.851403 105.841571 105.838873 105.837343 1.239655297230D+03 PT5293.200S 2017-07-26T18:25:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.396992 -0.203105 -0.188946 -0.231603 -0.206269 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128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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0.45804 0.14395 0.51241 0.30361 0.51226 0.29789 0.51620 0.22484 0.49605 0.16725 0.50550 0.20322 0.46941 0.13504 0.49599 0.20561 0.48740 0.17926 0.49429 0.16392 0.49491 0.20208 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.407602 -0.208595 -0.192122 -0.243182 -0.216709 -0.207179 -0.413522 -0.101064 0.023110 0.015019 -0.652420 -0.665972 -0.185194 -0.394983 -0.382624 -0.450922 0.331932 0.123480 0.243018 -0.278214 -0.508144 -0.425124 0.448328 0.236208 0.270154 0.221521 0.234864 0.229432 0.225637 0.398017 0.183979 0.189850 0.258957 0.336692 0.291271 0.395554 0.298394 0.333348 0.341797 0.303010 0.00000 3.77792087e+00 -2.22970580e-01 2.46997672e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6025 -0.5667 6.2781 11.4867 -143.8178 -127.4325 -147.7871 -33.9124 1.2350 11.9396 -4.1387 12.2466 -8.1079 -33.9124 1.2350 11.9396 382.1762 9.8914 33.8342 169.3652 -38.7978 -33.4217 48.5309 -20.7234 29.0292 -2.5031 -9772.7408 -2643.9893 -1841.3323 -1592.4526 -169.3970 -267.5459 156.8652 -175.2654 65.0732 -1565.1155 -1894.9730 -813.7890 212.8063 114.6888 -85.3585 0 -1245.0813436 4.874E-9 9.355E-5 -3.076997,9.1050587,-6.0280617,-25.2130027,0.9182144,8.8767634 C01 [X(C12H16N6O6)] 3.7779209 -0.2229706 2.4699767 @ 0.000021180 0.000040973 -0.000080806 0.000038440 0.000002635 0.000097150 -0.000045936 0.000002573 -0.000118159 -0.000125943 0.000002610 -0.000173513 -0.000022236 -0.000080352 0.000031319 -0.000044528 -0.000065856 -0.000037981 -0.000194192 -0.000096835 0.000048697 0.000136632 -0.000034553 -0.000051152 0.000173668 0.000091779 0.000068520 0.000036347 0.000174960 0.000040562 0.000089423 -0.000034524 0.000197809 0.000173825 -0.000098333 -0.000055793 0.000016030 -0.000193798 0.000174293 0.000098408 -0.000051746 0.000039794 -0.000075007 -0.000016156 -0.000037557 0.000032448 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AuxInfo=1/0/N:15,14,22,20,16,21,23,17,13,19,18,24,11,12,8,7,10,9,1,2,5,6,3,4/E:(13,14)(21,22)(23,24)/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,20.1,21.1,22.1,23.1,24.1/rA:40OO1O1O1O1O1NN2NNNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;;;s7;s13;s14;s8s15;s7;s1s2s13;s9s17;s17;s19;s20;s10s21s22;s8s11s12;s13;s14;s14;s15;s15;s7;s16;s16;s20;s21;s22;s1;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000102651 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H16N6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.1649999999998 0 1 AuxInfo=1/0/N:15,14,22,20,16,21,23,17,13,19,18,24,11,12,8,7,10,9,1,2,5,6,3,4/E:(13,14)(21,22)(23,24)/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,20.1,21.1,22.1,23.1,24.1/rA:40OO1O1O1O1O1NN2NNNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;;;s7;s13;s14;s8s15;s7;s1s2s13;s9s17;s17;s19;s20;s10s21s22;s8s11s12;s13;s14;s14;s15;s15;s7;s16;s16;s20;s21;s22;s1;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7899.inp" -scrdir="/scratch/" chk=000102651-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000097 0.034583 0.007984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.551386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2010.6733367933 272 640 272 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1649999999998 AuxInfo=1/0/N:15,14,22,20,16,21,23,17,13,19,18,24,11,12,8,7,10,9,1,2,5,6,3,4/E:(13,14)(21,22)(23,24)/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,20.1,21.1,22.1,23.1,24.1/rA:40OO1O1O1O1O1NN2NNNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;;;s7;s13;s14;s8s15;s7;s1s2s13;s9s17;s17;s19;s20;s10s21s22;s8s11s12;s13;s14;s14;s15;s15;s7;s16;s16;s20;s21;s22;s1;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326956 0.000000 7.681160 5.908436 0.000000 5.618874 3.685461 2.276326 0.000000 9.352141 9.068616 6.259797 7.174256 0.000000 9.843742 9.008591 4.778967 6.307898 2.286267 0.000000 3.644629 2.734147 4.251624 2.628009 6.394995 6.419571 0.000000 5.701751 5.627040 7.862580 6.368125 9.836615 10.016163 5.394820 0.000000 6.412454 4.735624 1.288174 1.309213 6.064315 5.029303 2.966634 6.930754 0.000000 8.943328 8.361265 5.006777 6.100886 1.295797 1.292610 5.697756 9.339717 4.920757 0.000000 7.877418 7.699344 9.469005 8.174078 11.649124 11.696216 7.610707 2.334513 8.723951 11.138898 0.000000 7.466968 7.838911 9.710248 8.492109 10.558840 11.037390 7.280347 2.423761 8.839830 10.292065 2.361149 0.000000 2.401654 2.478173 5.717001 3.964653 7.118830 7.521594 1.467181 5.051249 4.430909 6.637369 7.371192 6.814304 0.000000 2.963547 3.501565 6.481425 4.847081 7.394263 7.972188 2.538468 3.833655 5.245713 7.031301 6.161826 5.337324 1.565315 0.000000 3.610911 3.590135 6.454699 4.726780 8.270759 8.555038 3.123880 2.447871 5.306355 7.765303 4.772288 4.375085 2.603766 1.541349 0.000000 4.800197 5.085962 7.536407 6.030620 8.802860 9.230329 4.516595 1.471501 6.482774 8.418240 3.688432 2.861618 3.972219 2.560678 1.542179 0.000000 4.838465 4.065712 3.708766 2.863635 5.059539 5.078004 1.366395 6.089595 2.553924 4.331436 8.233428 7.729538 2.511772 3.295467 3.994021 5.154909 0.000000 1.392877 1.247163 6.309248 4.226501 8.530530 8.773102 2.412951 5.318104 5.048784 7.974941 7.540829 7.313287 1.529909 2.538951 3.046662 4.494006 3.712538 0.000000 6.090974 4.897721 2.376467 2.386651 4.794573 4.183570 2.471375 6.817092 1.466540 3.771670 8.770072 8.490686 3.847867 4.594428 4.999372 6.097536 1.452229 4.844411 0.000000 5.225985 5.048560 4.831782 4.297206 4.163953 4.804558 2.448946 6.556322 3.827959 3.771687 8.724331 7.830651 2.955190 3.440901 4.489900 5.404447 1.441913 4.390542 2.456266 0.000000 7.315831 6.276527 2.719956 3.633014 3.636233 2.774371 3.754437 7.797976 2.442524 2.480062 9.656610 9.225949 5.010746 5.627828 6.119044 7.042900 2.499070 6.140277 1.409609 2.829130 0.000000 6.595459 6.377328 5.005334 5.084480 2.773167 3.659425 3.724088 7.563094 4.289558 2.498743 9.609168 8.618296 4.346418 4.720263 5.698740 6.443770 2.479756 5.771316 2.824715 1.391247 2.455115 0.000000 7.523190 6.897826 4.120196 4.809523 2.367659 2.373779 4.227680 8.125975 3.737714 1.470123 10.039630 9.279011 5.201242 5.671716 6.408107 7.187669 2.861335 6.518751 2.427139 2.431496 1.400289 1.421544 0.000000 6.880965 6.932990 8.897785 7.558021 10.566751 10.802672 6.628077 1.315394 8.042303 10.138698 1.395392 1.403490 6.273860 4.949085 3.686577 2.403796 7.216583 6.593124 7.896914 7.569352 8.767903 8.468057 9.022801 0.000000 2.569096 3.184170 6.230508 4.678064 6.807894 7.462273 2.124075 5.955875 4.971210 6.475824 8.290069 7.510633 1.108139 2.184989 3.534112 4.743196 2.760305 2.132550 4.168539 2.754415 5.153199 4.077680 5.109318 7.119117 0.000000 3.948554 4.419152 6.369983 5.075996 6.512896 7.242428 2.775741 4.132467 5.201881 6.245702 6.378815 5.285821 2.178208 1.107903 2.181162 2.771048 3.052779 3.482512 4.317489 2.844344 5.129142 3.959624 4.975921 5.100170 2.513490 0.000000 2.650415 3.907401 7.540524 5.843072 8.066637 8.849230 3.452688 4.169699 6.287498 7.832399 6.431489 5.411070 2.170324 1.106808 2.189189 2.841235 4.230996 2.786167 5.598993 4.173826 6.594401 5.423620 6.514270 5.174425 2.427348 1.782738 0.000000 4.252691 3.615251 5.506857 3.882061 7.885400 7.904028 2.791745 2.658718 4.432331 7.241484 4.820324 4.733668 2.833482 2.193931 1.105995 2.159564 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10.068346 2.059799 8.285931 6.576492 6.599534 4.678152 4.655770 7.243570 4.479953 4.482709 8.739291 10.043628 10.352374 7.962768 1.759033 0.000000 7.047137 7.620656 9.562419 8.357684 9.911079 10.565113 6.884620 2.680790 8.634563 9.736361 3.289735 1.014643 6.327864 4.791916 4.087996 2.554219 7.268917 6.956005 8.130058 7.212333 8.817269 7.975212 8.741235 2.096036 6.913033 4.630271 4.785412 4.568038 4.613621 7.278139 2.327227 2.415074 6.819253 9.588094 8.205253 7.634735 3.594773 4.125711 0.000000 8.448663 8.833337 10.553245 9.414959 11.285974 11.772168 8.275294 3.334239 9.735302 11.053061 2.575696 1.016409 7.827200 6.342468 5.387896 3.877938 8.683269 8.322780 9.397775 8.752803 10.076363 9.474694 10.106907 2.131509 8.509526 6.250803 6.387276 5.710513 5.751368 8.530071 3.793231 3.864067 8.452678 10.742386 9.749385 8.927190 2.381237 3.584752 1.740935 0.000000 C12H16N6O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1649999999998 AuxInfo=1/0/N:15,14,22,20,16,21,23,17,13,19,18,24,11,12,8,7,10,9,1,2,5,6,3,4/E:(13,14)(21,22)(23,24)/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,15.2,20.1,21.1,22.1,23.1,24.1/rA:40OO1O1O1O1O1NN2NNNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;;;s7;s13;s14;s8s15;s7;s1s2s13;s9s17;s17;s19;s20;s10s21s22;s8s11s12;s13;s14;s14;s15;s15;s7;s16;s16;s20;s21;s22;s1;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2603466 0.1061384 0.0944303 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12443 LenP2D= 38520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.11D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1244.33280247347 -1244.36558040465 -0.032777931182 -1230.29098720290 14.074593201749 -1244.00212971438 -13.711142511478 -1240.06629456361 3.935835150765 -1245.00003490504 -4.933740341429 -1244.77979239684 0.220242508205 -1244.99670042143 -0.216908024589 -1245.05304863890 -0.056348217471 -1245.07857218557 -0.025523546673 -1245.08047568674 -0.001903501171 -1245.08101553682 -0.000539850082 -1245.08120722671 -0.000191689889 -1245.08121186905 -0.000004642336 -1245.08135557435 -0.000143705300 -1245.08135441438 0.000001159968 -1245.08135636636 -0.000001951981 -1245.08135621019 0.000000156169 -1245.08135653157 -0.000000321376 -1245.08135660403 -0.000000072464 -1245.08135660729 -0.000000003263 -1245.08135660752 -0.000000000223 -1245.08135660771 -0.000000000196 -1245.08135660772 -0.000000000012 -1245.08135660775 -0.000000000025 -1245.08135661 25 1.239655236088e+03 -6.934166147026e+03 2.438756217536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447797. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 7.93D+02 2.04D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 6.73D+02 7.08D+00. 120 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.50D+00 1.32D-01. 120 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.65D-03 3.64D-03. 94 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 3.22D-07 4.26D-05. 18 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 3.55D-11 6.82D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.33D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 595 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.145 -53.447 187.278 1.262 19.614 213.133 509.782 -181.579 368.181 35.393 70.636 542.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3971.900S 2017-07-26T18:42:06.000+02:00 -18.84268 -18.80767 -18.80620 -18.79987 -18.79825 -18.79821 -14.21966 -14.21077 -14.06099 -14.01953 -14.00701 -13.95323 -10.06987 -10.01386 -10.00081 -9.99461 -9.99452 -9.98296 -9.95858 -9.95758 -9.95136 -9.92827 -9.92571 -9.89942 -1.11531 -1.10724 -1.05082 -0.97252 -0.95993 -0.95179 -0.91204 -0.89338 -0.83558 -0.79969 -0.79057 -0.77805 -0.75694 -0.73515 -0.69546 -0.66959 -0.64821 -0.62697 -0.60593 -0.57265 -0.56440 -0.55316 -0.53740 -0.51640 -0.50365 -0.49850 -0.49480 -0.48653 -0.47845 -0.47743 -0.46869 -0.46804 -0.46191 -0.44773 -0.44295 -0.43628 -0.43160 -0.43009 -0.42641 -0.41485 -0.40465 -0.40232 -0.39641 -0.37839 -0.37402 -0.36271 -0.35909 -0.34022 -0.33039 -0.32168 -0.30870 -0.30785 -0.29879 -0.28129 -0.27373 -0.26689 -0.26636 -0.26520 -0.25671 -0.24764 -0.23749 -0.22621 -0.22585 -0.19320 -0.17703 -0.14614 -0.13550 -0.08225 -0.06902 -0.04537 0.00907 0.02246 0.03187 0.03375 0.05940 0.06085 0.06508 0.07005 0.07468 0.08946 0.09516 0.09930 0.10257 0.10859 0.11713 0.12237 0.12783 0.13626 0.14210 0.14512 0.15021 0.15147 0.15522 0.16259 0.16872 0.17406 0.18581 0.19184 0.19692 0.20358 0.21091 0.21928 0.23218 0.23483 0.24293 0.24979 0.25398 0.26063 0.26814 0.27232 0.27801 0.28160 0.28890 0.29442 0.30037 0.30096 0.31106 0.32044 0.32517 0.32851 0.33998 0.34693 0.35004 0.35685 0.36119 0.36613 0.37146 0.37686 0.38329 0.38583 0.40328 0.40663 0.41448 0.42303 0.43059 0.43710 0.44320 0.44842 0.45127 0.46294 0.47686 0.47817 0.49002 0.49717 0.49768 0.52190 0.52531 0.52717 0.53560 0.54638 0.54829 0.55328 0.55989 0.56600 0.57956 0.58140 0.59984 0.61538 0.61863 0.62054 0.65296 0.65852 0.66771 0.66962 0.67527 0.68234 0.68860 0.71049 0.71270 0.72920 0.73285 0.74911 0.75352 0.77436 0.78990 0.80079 0.80975 0.81344 0.83226 0.84333 0.85626 0.87086 0.87800 0.88520 0.90342 0.90932 0.93553 0.94957 0.95265 0.95610 0.96201 0.97572 0.98536 1.01276 1.02738 1.04151 1.05662 1.07546 1.08824 1.09503 1.10336 1.11795 1.13704 1.15859 1.19629 1.22740 1.24382 1.26442 1.27419 1.29847 1.32284 1.35592 1.38753 1.39369 1.42720 1.45795 1.49171 1.52453 1.57671 1.59189 1.62596 1.69327 1.73481 1.77402 22.22520 22.37417 22.40454 22.51983 22.53860 22.54634 22.57874 22.61718 22.62916 22.66956 22.67628 22.73415 31.33016 31.35589 31.42101 31.48637 31.52079 31.56647 41.43849 41.44723 41.45153 41.50561 41.54388 41.56792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.407600 -0.208585 -0.192121 -0.243180 -0.216708 -0.207180 -0.413472 -0.101065 0.023112 0.015016 -0.652423 -0.665956 -0.185390 -0.394908 -0.382597 -0.450970 0.331907 0.123511 0.243005 -0.278177 -0.508117 -0.425133 0.448324 0.236195 0.270188 0.221517 0.234854 0.229429 0.225643 0.398013 0.183989 0.189861 0.258961 0.336686 0.291276 0.395554 0.298395 0.333350 0.341787 0.303012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N N N N N C C C C C C C C C C C C -0.012046 -0.208585 -0.192121 -0.243180 -0.216708 -0.207180 -0.015459 -0.101065 0.023112 0.015016 -0.020678 -0.021157 0.084798 0.061463 0.072475 -0.077120 0.331907 0.123511 0.243005 -0.019217 -0.171431 -0.133857 0.448324 0.236195 0.00000 -3.79807554e+00 -2.37850112e-01 -2.43752029e+00 2.64145250e+02 -5.34474426e+01 1.87277538e+02 1.26177887e+00 1.96139882e+01 2.13133371e+02 -252.5818 -5.5666 -0.0006 -0.0005 0.0002 1.7366 2.7866 13.1916 20.3036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -252.5816 13.1648 20.2765 24.5846 43.1868 55.7157 60.8845 64.3622 72.9016 79.8470 90.4054 106.1307 107.5974 154.9116 166.9169 176.7265 201.7631 232.1495 236.0859 271.3503 290.7609 312.5430 323.4798 353.6291 357.9227 361.1131 367.7737 397.0137 439.1123 455.3541 483.8641 496.2137 498.8191 514.2184 532.0777 563.4633 577.3552 607.1425 631.5649 644.0432 654.5070 674.9057 679.4904 705.8012 725.7924 734.9983 746.0419 755.9914 796.2651 820.9113 837.1077 845.0755 855.2005 888.7891 895.7825 958.4234 968.8427 976.2691 992.3513 1010.5019 1040.7547 1055.5196 1057.8227 1068.9257 1092.2538 1108.0855 1125.0921 1148.0009 1168.3566 1184.1410 1187.6785 1208.9332 1218.9374 1248.9363 1261.8392 1279.8262 1290.8821 1294.9309 1297.9830 1344.7798 1350.4880 1362.2718 1364.6569 1373.4672 1389.1364 1426.3106 1451.9326 1456.3710 1457.3314 1472.9522 1477.9231 1529.1888 1576.8283 1596.9600 1627.1781 1629.8727 1668.3245 1670.0873 2843.2109 2882.1474 2984.1248 2995.3699 3000.0129 3040.5773 3067.8977 3170.7193 3187.5173 3189.4886 3284.8101 3522.7052 3564.3477 3573.2553 3708.0401 3726.8312 1.2030 7.1871 5.8506 4.7045 5.6001 12.6371 9.0815 5.2409 10.1091 5.0569 6.3856 2.2351 5.2411 10.8966 5.1091 5.2161 5.0964 2.6071 3.8766 4.0088 4.3255 5.3356 9.1376 1.3405 2.6297 1.4252 12.3804 8.3446 3.7880 4.4795 2.7174 1.0731 6.5424 3.9722 3.4388 3.1732 3.5605 4.9823 1.5560 6.5020 6.9319 8.5394 8.0674 7.5620 4.7382 4.4722 1.2012 11.8741 3.2740 1.7293 1.2058 2.2818 2.1570 6.0974 3.8716 2.5393 1.4104 1.7519 1.3312 1.8068 2.8168 2.2795 2.5256 3.8446 2.2704 3.3698 2.3416 1.3238 2.9875 2.1284 2.2343 1.5964 3.4148 1.7184 1.3345 1.2874 1.2263 1.1879 1.8422 4.4029 1.6736 5.0867 1.8544 1.6915 3.3689 4.0922 4.2905 1.0802 1.1156 1.0992 2.5738 4.3396 5.4498 1.2764 1.4318 6.4136 4.0089 4.7902 1.0543 1.1012 1.0650 1.0754 1.0627 1.1004 1.1038 1.0877 1.0923 1.0963 1.0784 1.0643 1.0457 1.0450 1.1028 1.1052 0.0452 0.0007 0.0014 0.0017 0.0062 0.0231 0.0198 0.0128 0.0317 0.0190 0.0307 0.0148 0.0358 0.1541 0.0839 0.0960 0.1222 0.0828 0.1273 0.1739 0.2155 0.3071 0.5634 0.0988 0.1985 0.1095 0.9866 0.7749 0.4303 0.5472 0.3748 0.1557 0.9591 0.6188 0.5736 0.5936 0.6993 1.0821 0.3657 1.5890 1.7496 2.2917 2.1946 2.2195 1.4706 1.4235 0.3939 3.9984 1.2230 0.6866 0.4978 0.9601 0.9295 2.8379 1.8304 1.3743 0.7800 0.9838 0.7723 1.0870 1.7977 1.4963 1.6651 2.5882 1.5959 2.4379 1.7464 1.0279 2.4028 1.7584 1.8569 1.3747 2.9894 1.5793 1.2519 1.2424 1.2040 1.1736 1.8286 4.6913 1.7984 5.5618 2.0347 1.8800 3.8303 4.9050 5.3291 1.3499 1.3960 1.4051 3.3124 5.9789 7.9836 1.9179 2.2335 10.0383 6.5741 7.8719 5.0213 5.3897 5.5879 5.6848 5.6352 5.9940 6.1210 6.4428 6.5385 6.5707 6.8557 7.7816 7.8277 7.8617 8.9341 9.0444 24.9253 1.1639 2.7193 2.4360 1.0950 0.0622 1.5086 0.5855 0.5322 3.8324 2.0532 0.5891 1.4737 1.2117 2.3568 3.1828 0.8300 16.4628 0.3786 2.1383 1.0890 1.8395 0.2778 162.3547 131.9016 221.4958 3.7768 1.8949 0.3487 24.1872 7.1989 69.8700 17.1348 14.3259 32.0275 49.2648 10.5300 7.7122 92.2329 15.9268 11.4070 26.6409 16.5907 13.3585 13.4207 3.8413 15.0684 14.7084 13.0741 97.4027 59.3864 12.8190 6.5789 13.2304 1.7783 3.0616 25.4817 11.5358 0.8276 3.2125 76.0119 262.7872 64.0097 10.4630 13.2533 30.8301 13.2082 18.9744 235.4837 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